ChemSpider 2D Image | 2-Methyl-2-propanyl (4-ethoxyphenyl)carbamate | C13H19NO3

2-Methyl-2-propanyl (4-ethoxyphenyl)carbamate

  • Molecular FormulaC13H19NO3
  • Average mass237.295 Da
  • Monoisotopic mass237.136490 Da
  • ChemSpider ID4116911

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-Éthoxyphényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (4-ethoxyphenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(4-ethoxyphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(4-ethoxyphenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
(4-Ethoxy-phenyl)-carbamic acid tert-butyl ester
(tert-butoxy)-N-(4-ethoxyphenyl)carboxamide
[59255-66-2] [RN]
59255-66-2 [RN]
AC1NKBN1
AGN-PC-0LJOUC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43386033 [DBID]
ZINC06729304 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 296.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 132.8±22.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.20
    ACD/KOC (pH 5.5): 1444.44
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.21
    ACD/KOC (pH 7.4): 1444.50
    Polar Surface Area: 48 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 219.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000247  (Modified Grain method)
    Subcooled liquid VP: 0.000966 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.77
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -6.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.7638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3095
   Biowin6 (MITI Non-Linear Model):   0.2321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0059
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.129 Pa (0.000966 mm Hg)
  Log Koa (Koawin est  ): 10.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  0.00733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000841 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.37 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5747 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.5
      Log Koc:  2.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.539E-004  L/mol-sec
  Kb Half-Life at pH 8:     142.689  years  
  Kb Half-Life at pH 7:    1426.895  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.138 (BCF = 137.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+005  hours   (9372 days)
    Half-Life from Model Lake : 2.454E+006  hours   (1.022E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0261          5.89         1000       
   Water     12              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.37            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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